ethyl 2-isocyanatobenzoate

• ChemBase ID: 35537
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1(C(=O)OCC)c(N=C=O)cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1N=C=O
• InChI: InChI=1S/C10H9NO3/c1-2-14-10(13)8-5-3-4-6-9(8)11-7-12/h3-6H,2H2,1H3
• InChIKey: HXVGHXDQGUPUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-isocyanatobenzoate
• IUPAC Traditional name: ethyl 2-isocyanatobenzoate
• Synonyms: Ethyl 2-isocyanatobenzoate; 2-Carboethoxyphenyl isocyanate; Ethyl 2-isocyanatobenzoate; 2-(Ethoxycarbonyl)phenyl isocyanate; Ethyl 2-isocyanatobenzoate; 2-(乙氧基羰基)苯基异氰酸酯

Database IDs

• CAS Number: 76393-16-3
• MDL Number: MFCD00013849
• Beilstein Number: 1242648
• PubChem SID: 24870393; 160998844
• PubChem CID: 522616

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2430863
• LogD (pH = 7.4): 2.2430863
• Log P: 2.2430863
• Molar Refractivity: 51.9039 cm^3
• Polarizability: 18.933245 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-31°C; 28-31 °C(lit.)
• Flash Point: >110 °C; >110°C(230°F); >230 °F

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38-42; 22-36/37/38
• Safety Statements: 22-26-36/37-45; 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P261-P280H-P305+P351+P338; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: OCNC6H4CO2C2H5

DETAILS

Sigma Aldrich - 467251

Packaging
1, 5 g in glass bottle